3,3-diethoxyoctane

C12H26O2 — CID 89440562

IUPAC3,3-diethoxyoctane
SMILESCCCCCC(CC)(OCC)OCC
InChIInChI=1S/C12H26O2/c1-5-9-10-11-12(6-2,13-7-3)14-8-4/h5-11H2,1-4H3
InChIKeyPGXLHXPYOMAXQU-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.75
Rot. Bonds9

About 3,3-diethoxyoctane

3,3-diethoxyoctane (PubChem CID 89440562) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3,3-diethoxyoctane.

Molecular Properties

Compound Name3,3-diethoxyoctane
PubChem CID89440562
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3,3-diethoxyoctane
SMILESCCCCCC(CC)(OCC)OCC
InChIInChI=1S/C12H26O2/c1-5-9-10-11-12(6-2,13-7-3)14-8-4/h5-11H2,1-4H3
InChIKeyPGXLHXPYOMAXQU-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diethoxyoctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethoxynonane
CID 14785776
4,4-diethoxytridec-1-ene
CID 150818454
3,3-diethoxy-1-propoxydodecane
CID 172848936
ruthenium;1,1,1-triethoxydecane
CID 157324278
2,2-diethoxynonane
CID 89439020
10,10-dipropoxyicosane
CID 150666261
2-ethoxy-2-methylundecane
CID 150956805
6,6-dipropoxydodecane
CID 89440027
1-but-1-enoxy-2,2-diethoxyundecane
CID 151268806
3-ethoxy-3-methyldodec-1-ene
CID 160659750
3-acetyloxyundecan-3-yl acetate
CID 138404207
2-ethoxytetradecan-2-ol
CID 154401470

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxyoctane?
The IUPAC name of 3,3-diethoxyoctane (CID 89440562) is 3,3-diethoxyoctane.
What is the SMILES notation for 3,3-diethoxyoctane?
The canonical SMILES for 3,3-diethoxyoctane is CCCCCC(CC)(OCC)OCC.
What is the InChIKey of 3,3-diethoxyoctane?
The InChIKey is PGXLHXPYOMAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-5-9-10-11-12(6-2,13-7-3)14-8-4/h5-11H2,1-4H3.
What are the key properties of 3,3-diethoxyoctane?
3,3-diethoxyoctane has a molecular weight of 202.34 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxyoctane is sourced from PubChem (CID 89440562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).